# A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools

arXiv: https://arxiv.org/abs/2506.20743 · HTML: https://mlsanity.com/paper/2506.20743/

## Key facts

- Cited by 7 papers in the map (data through 14 Oct 2026).
- Placed in Medical and scientific domain agents, one of 16 directions in LLM agents and tool use.
- Builds on 105 of its 214 references that are in the map.
- First posted on arXiv 25 Jun 2025.

## Placed in

- LLM agents and tool use / [Medical and scientific domain agents](https://mlsanity.com/agents/medical-and-scientific-domain-agents/)

## Builds on (most cited first, 30 of 105)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [BERT: Pre-training of Deep Bidirectional Transformers for Language Understanding](https://mlsanity.com/paper/1810.04805/) (2018)
- [Learning Transferable Visual Models From Natural Language Supervision](https://mlsanity.com/paper/2103.00020/) (2021)
- [Language Models are Few-Shot Learners](https://mlsanity.com/paper/2005.14165/) (2020)
- [Denoising Diffusion Probabilistic Models](https://mlsanity.com/paper/2006.11239/) (2020)
- [GPT-4 Technical Report](https://mlsanity.com/paper/2303.08774/) (2023)
- [The Llama 3 Herd of Models](https://mlsanity.com/paper/2407.21783/) (2024)
- [LLaMA: Open and Efficient Foundation Language Models](https://mlsanity.com/paper/2302.13971/) (2023)
- [RoBERTa: A Robustly Optimized BERT Pretraining Approach](https://mlsanity.com/paper/1907.11692/) (2019)
- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Graph Attention Networks](https://mlsanity.com/paper/1710.10903/) (2017)
- [ReAct: Synergizing Reasoning and Acting in Language Models](https://mlsanity.com/paper/2210.03629/) (2022)
- [Emerging Properties in Self-Supervised Vision Transformers](https://mlsanity.com/paper/2104.14294/) (2021)
- [BART: Denoising Sequence-to-Sequence Pre-training for Natural Language Generation, Translation, and Comprehension](https://mlsanity.com/paper/1910.13461/) (2019)
- [PaLM: Scaling Language Modeling with Pathways](https://mlsanity.com/paper/2204.02311/) (2022)
- [Think you have Solved Question Answering? Try ARC, the AI2 Reasoning Challenge](https://mlsanity.com/paper/1803.05457/) (2018)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Tree of Thoughts: Deliberate Problem Solving with Large Language Models](https://mlsanity.com/paper/2305.10601/) (2023)
- [Pointer Sentinel Mixture Models](https://mlsanity.com/paper/1609.07843/) (2016)
- [PIQA: Reasoning about Physical Commonsense in Natural Language](https://mlsanity.com/paper/1911.11641/) (2019)
- [A Survey on Large Language Model based Autonomous Agents](https://mlsanity.com/paper/2308.11432/) (2023)
- [Learn to Explain: Multimodal Reasoning via Thought Chains for Science Question Answering](https://mlsanity.com/paper/2209.09513/) (2022)
- [Unsupervised Dense Information Retrieval with Contrastive Learning](https://mlsanity.com/paper/2112.09118/) (2021)
- [MoleculeNet: A Benchmark for Molecular Machine Learning](https://mlsanity.com/paper/1703.00564/) (2017)
- [Aligning Books and Movies: Towards Story-like Visual Explanations by Watching Movies and Reading Books](https://mlsanity.com/paper/1506.06724/) (2015)
- [Language Models as Zero-Shot Planners: Extracting Actionable Knowledge for Embodied Agents](https://mlsanity.com/paper/2201.07207/) (2022)
- [An Introduction to Variational Autoencoders](https://mlsanity.com/paper/1906.02691/) (2019)
- [Crowdsourcing Multiple Choice Science Questions](https://mlsanity.com/paper/1707.06209/) (2017)
- [Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds](https://mlsanity.com/paper/1802.08219/) (2018)
- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)

## Built on by (most cited first, 7 of 7)

- [SciAgentGym: Benchmarking Multi-Step Scientific Tool-use in LLM Agents](https://mlsanity.com/paper/2602.12984/) (2026)
- ["DIVE" into Hydrogen Storage Materials Discovery with AI Agents](https://mlsanity.com/paper/2508.13251/) (2025)
- [AutoMS: Multi-Agent Evolutionary Search for Cross-Physics Inverse Microstructure Design](https://mlsanity.com/paper/2603.27195/) (2026)
- [Property Prediction of Stacked Bilayer Materials: A Multimodal Learning Approach](https://mlsanity.com/paper/2606.01012/) (2026)
- [LSM-MS2: A Foundation Model Bridging Spectral Identification and Biological Interpretation](https://mlsanity.com/paper/2510.26715/) (2025)
- [RECIPER: A Dual-View Retrieval Pipeline for Procedure-Oriented Materials Question Answering](https://mlsanity.com/paper/2604.11229/) (2026)
- [Physics as the label for measuring and correcting materials reasoning in multimodal models](https://mlsanity.com/paper/2609.12181/) (2026)

## Abstract (arXiv)

Foundation models (FMs) are catalyzing a transformative shift in materials science (MatSci) by enabling scalable, general-purpose, and multimodal AI systems for scientific discovery. Unlike traditional machine learning models, which are typically narrow in scope and require task-specific engineering, FMs offer cross-domain generalization and exhibit emergent capabilities. Their versatility is especially well-suited to materials science, where research challenges span diverse data types and scales. This survey provides a comprehensive overview of foundation models, agentic systems, datasets, and computational tools supporting this growing field. We introduce a task-driven taxonomy encompassing six broad application areas: data extraction, interpretation and Q&A; atomistic simulation; property prediction; materials structure, design and discovery; process planning, discovery, and optimization; and multiscale modeling. We discuss recent advances in both unimodal and multimodal FMs, as well as emerging large language model (LLM) agents. Furthermore, we review standardized datasets, open-source tools, and autonomous experimental platforms that collectively fuel the development and integration of FMs into research workflows. We assess the early successes of foundation models and identify persistent limitations, including challenges in generalizability, interpretability, data imbalance, safety concerns, and limited multimodal fusion. Finally, we articulate future research directions centered on scalable pretraining, continual learning, data governance, and trustworthiness.